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Updated: Jul 3, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Water dissociation on alpha1-hafnium and ytterbium substituted Dawson polyoxotungstates: a density functional theory

Etienne Derat1, Emmanuel Lacôte, Bernold Hasenknopf

  • 1UPMC Univ Paris 06, Laboratoire de chimie organique (UMR CNRS 7611), Institut de chimie moléculaire (FR 2769), C. 229, 4 place Jussieu, 75005 Paris, France. etienne.derat@upmc.fr

The Journal of Physical Chemistry. A
|July 10, 2008
PubMed

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